3-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}propanamide

• ChemBase ID: 591701
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C2CN(CCC(=O)N)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H30N4O3/c21-20(25)5-7-22-6-1-2-17(14-22)24-10-8-23(9-11-24)13-16-3-4-18-19(12-16)27-15-26-18/h3-4,12,17H,1-2,5-11,13-15H2,(H2,21,25)
• InChIKey: GHEUJFUIIYIKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}propanamide
• IUPAC Traditional name: 3-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}propanamide
• Synonyms: 3-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.69573
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0627418
• LogD (pH = 7.4): -1.4454328
• Log P: 0.7772581
• Molar Refractivity: 104.2542 cm^3
• Polarizability: 41.06154 Å^3
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.77
• LOG S: -2.58
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 6